Electronic and Transport Properties of Sn-Doped Sb2Te3: A Hybrid Functional Study

The electronic and transport properties of Sn-doped Sb2Te3 have been investigated by using the Heyd–Scuseria–Ernzerhof hybrid functional with spin orbit coupling. Results show that Sn preferentially substitute Sb to induce the p-type characteristics in Sb2Te3. Detailed thermodynamic examinations have been conducted to elaborate the favorability for Sn to act as a shallow acceptor in Sb2Te3. Extensive calculations of transport properties reveal that Sn doping gives rise to remarkable enhancements in hole mobility, electrical conductivity, Seebeck coefficient and power factor of Sb2Te3, thus significantly improving the thermoelectric performance. The present work offers a valuable insight on how Sn doping strongly influences the electronic and transport properties of Sb2Te3.